X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.0 293 33% (v/v) pentaerythritol propoxylate PO/OH 5/4, 13% (w/v) PEG 3350, 100 mM Tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 101.759 Å b: 130.128 Å c: 158.874 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: I 2 2 2
Crystal Properties:
Matthew's Coefficient: 3.29 Solvent Content: 62.63
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION Difference Fourier THROUGHOUT 1.64 30.00 121530 3784 97.95 0.20693 0.22841 29.292
Data Collection
Overall
Resolution Limit (High) Resolution Limit (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
1.65 30 98.7 0.082 ? 19.7 9.8 126082 126082 ? -3 ?
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1 1.65 1.71 91.6 ? ? 2.6 6.5 11591
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON APS BEAMLINE 22-BM 1.0000 APS 22-BM
Software
Software Name Purpose Version
REFMAC refinement 5.2.0005
MAR345 data collection 345DTB
HKL-2000 data reduction .
HKL-2000 data scaling .
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